GENERAL INFO

Title: 000046473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31134
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 F 1 N 1 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -656.546052212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6178 -0.9285 -2.0997 2.3775

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0586 -79.7500 -86.0589 -2.8383 4.3841 4.5027

JOB |

Energies

Energy Value Units
SCF Done: -656.546055445 Eh
Zero-point correction 0.229114 Eh
Thermal correction to Energy 0.241658 Eh
Thermal correction to Enthalpy 0.242603 Eh
Thermal correction to Gibbs Free Energy 0.190876 Eh
Sum of electronic and zero-point Energies -656.316942 Eh
Sum of electronic and thermal Energies -656.304397 Eh
Sum of electronic and thermal Enthalpies -656.303453 Eh
Sum of electronic and thermal Free Energies -656.355179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7093 -0.9203 2.0742 2.3775

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2831 -79.3197 -86.4508 3.1962 4.5627 -3.9831

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